Commits · d6a8a7960f4c764b5c02db13c1bb6aa25add985b · Environmental Cheminformatics / RMassBank_by_MaliRemorker

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Mar 06, 2018
- Merge remote-tracking branch 'Bioconductor/master' · d6a8a796
  meowcat authored 7 years ago
  
  # Conflicts: # DESCRIPTION # R/createMassBank.R # R/getSplash.R # R/leMsMs.r # R/leMsmsRaw.R
  d6a8a796
Oct 30, 2017
- bump x.y.z versions to odd y after creation of RELEASE_3_6 branch · d6bccdbc
  Hervé Pagès authored 7 years ago
  
  d6bccdbc
- bump x.y.z versions to even y prior to creation of RELEASE_3_6 branch · ab487cda
  Hervé Pagès authored 7 years ago
  
  ab487cda
Oct 09, 2017
- version bump · 9a6ad6d6
  Michele Stravs authored 7 years ago
  
  9a6ad6d6
- Fix an issue arising from new columns in mzR header() · 8a334988
  Michele Stravs authored 7 years ago
  
  8a334988
Jul 26, 2017
- Fix an argument misassignment that's probably been there for two years · 1fa6ed3c
  meowcat authored 7 years ago
  
  1fa6ed3c
Apr 24, 2017

bump x.y.z versions to odd y after creation of 3_5 branch · 072432e9

Herve Pages authored 7 years ago

git-svn-id: file:///home/git/hedgehog.fhcrc.org/bioconductor/trunk/madman/Rpacks/RMassBank@129129 bc3139a8-67e5-0310-9ffc-ced21a209358

072432e9

bump x.y.z versions to even y prior to creation of 3_5 branch · 64784ac3

Herve Pages authored 7 years ago

git-svn-id: file:///home/git/hedgehog.fhcrc.org/bioconductor/trunk/madman/Rpacks/RMassBank@129126 bc3139a8-67e5-0310-9ffc-ced21a209358

64784ac3

Dec 09, 2016
- (Finally) bumped version number · 1907ec24
  Michele Stravs authored 8 years ago
  
  1907ec24
- Pubchem switch to https · 3e7289ed
  Emma Schymanski authored 8 years ago
  
  git-svn-id: file:///home/git/hedgehog.fhcrc.org/bioconductor/trunk/madman/Rpacks/RMassBank@124938 bc3139a8-67e5-0310-9ffc-ced21a209358
  3e7289ed
Nov 29, 2016

fix in xcms workflow (the "standard" case 1 file for each cpdID was incorrect) · 1d861383
Michele Stravs authored 8 years ago

1d861383
fixed empty molfile issue (#165), was stray line in createMolfile · 80c90026
Michele Stravs authored 8 years ago

80c90026

Update webAccess.R - PubChem has moved to https · eb10244c

schymane authored 8 years ago

"<!DOCTYPE HTML PUBLIC \"-//IETF//DTD HTML 2.0//EN\">\n<html><head>\n<title>301 Moved Permanently</title>\n</head><body>\n<h1>Moved Permanently</h1>\n<p>The document has moved <a href=\"https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MXWJVTOOROXGIU-UHFFFAOYSA-N/description/json\">here</a>.</p>\n</body></html>\n"
I only tried getPcID, but fixed all http to https. This probably needs to filter through to all BioC versions.

eb10244c

Oct 17, 2016

bump x.y.z versions to odd 'y' after creation of 3_4 branch · c0ea12d3

Herve Pages authored 8 years ago

git-svn-id: file:///home/git/hedgehog.fhcrc.org/bioconductor/trunk/madman/Rpacks/RMassBank@122712 bc3139a8-67e5-0310-9ffc-ced21a209358

c0ea12d3

bump x.y.z versions to even 'y' prior to creation of 3_4 branch · 34cbede0

Herve Pages authored 8 years ago

git-svn-id: file:///home/git/hedgehog.fhcrc.org/bioconductor/trunk/madman/Rpacks/RMassBank@122710 bc3139a8-67e5-0310-9ffc-ced21a209358

34cbede0

May 12, 2016
- Merge pull request #164 from sneumann/master · cc71371f
  meowcat authored 8 years ago
  
  Copied code from splashR-0.0.3
  cc71371f
May 10, 2016
- Copied code from splashR-0.0.3 · e3640fa3
  Steffen Neumann authored 8 years ago
  
  e3640fa3
May 03, 2016

bump version after creating 3.3 branch · 9caa59a9

Dan Tenenbaum authored 8 years ago

git-svn-id: file:///home/git/hedgehog.fhcrc.org/bioconductor/trunk/madman/Rpacks/RMassBank@117081 bc3139a8-67e5-0310-9ffc-ced21a209358

9caa59a9

Bump versions prior to creation of 3.3 branch · 7b118607

Dan Tenenbaum authored 8 years ago

git-svn-id: file:///home/git/hedgehog.fhcrc.org/bioconductor/trunk/madman/Rpacks/RMassBank@117079 bc3139a8-67e5-0310-9ffc-ced21a209358

7b118607

Apr 11, 2016

Push current fixed version · 3271f25f

Emma Schymanski authored 8 years ago

git-svn-id: file:///home/git/hedgehog.fhcrc.org/bioconductor/trunk/madman/Rpacks/RMassBank@116140 bc3139a8-67e5-0310-9ffc-ced21a209358

3271f25f

Apr 02, 2016
- Cactus changed their interface to https-only · 431cced1
  ermueller authored 9 years ago
  
  431cced1
Mar 08, 2016
- Reworked isotopic annotation · 7a11f9ac
  ermueller authored 9 years ago
  
  7a11f9ac
Mar 02, 2016
- Fixed SPLASH appearing in PK · 4142038a
  ermueller authored 9 years ago
  
  4142038a
Feb 20, 2016
- Isotopic annotation a bit better · a366bd84
  ermueller authored 9 years ago
  
  a366bd84
Feb 18, 2016
- Removed global variable and modularized isotopic annotation further · 94502bd3
  ermueller authored 9 years ago
  
  94502bd3
Feb 12, 2016
- Fixed bug in Recalibration if more than 1 MS1-peak falls withing the specified m/z ppm boundaries · 95bc68b6
  ermueller authored 9 years ago
  
  95bc68b6
Feb 08, 2016
- fixes #157 · f27bce01
  Michele Stravs authored 9 years ago
  
  f27bce01
Feb 05, 2016
- Fixed bug that occurs under special conditions in workflow step 2 · b5498537
  ermueller authored 9 years ago
  
  b5498537
- Fixed some minor bugs · 3998a43f
  ermueller authored 9 years ago
  
  3998a43f
Feb 03, 2016
- Now steps 4:8 will be skipped when processing only unknowns · 81b4c0a7
  ermueller authored 9 years ago
  
  81b4c0a7
- Fix for unknowns - work faster but skipping steps 4:8 not possible yet · 6e0d9476
  ermueller authored 9 years ago
  
  6e0d9476
Jan 22, 2016
- Fix in findMz.formula so it works correctly for "special" cases like findMz.formula("", "mH") · d05725f5
  Michele Stravs authored 9 years ago
  
  d05725f5
Jan 21, 2016
- fix: the ID read from the compiled record is not numeric · 94380d9d
  Michele Stravs authored 9 years ago
  
  94380d9d
- Merge remote-tracking branch 'ermueller/master' · 2f6d9347
  Michele Stravs authored 9 years ago
  
  2f6d9347
- Merge remote-tracking branch 'origin/sneumann-patch-1' · 59a94c20
  Michele Stravs authored 9 years ago
  
  59a94c20
Jan 20, 2016
- Changed it so that molfiles don't get generated when tentative or unknown,... · ea9850ed
  ermueller authored 9 years ago
  
  Changed it so that molfiles don't get generated when tentative or unknown, also no mention in list.tsv
  ea9850ed
- Added new tentative and unknown functionality to RMassbank · c6377202
  ermueller authored 9 years ago
  
  c6377202
Jan 19, 2016
- Fixed minor bug related to double slashes in records with the parser · 1dda9652
  ermueller authored 9 years ago
  
  1dda9652
Jan 18, 2016
- PK integrated · a11bab46
  ermueller authored 9 years ago
  
  a11bab46
Jan 15, 2016
- Set rtShift to 0.0 and use CC-BY in the default settings, closes #147 · 9827c5bb
  Steffen Neumann authored 9 years ago
  
  9827c5bb